2-(4-aminophenyl)sulfanyl-N-tert-butylpropanamide

C13H20N2OS — CID 19317772

IUPAC2-(4-aminophenyl)sulfanyl-N-tert-butylpropanamide
SMILESCC(Sc1ccc(N)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C13H20N2OS/c1-9(12(16)15-13(2,3)4)17-11-7-5-10(14)6-8-11/h5-9H,14H2,1-4H3,(H,15,16)
InChIKeyBBUTYRBWXRQXJU-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.66
Rot. Bonds3

About 2-(4-aminophenyl)sulfanyl-N-tert-butylpropanamide

2-(4-aminophenyl)sulfanyl-N-tert-butylpropanamide (PubChem CID 19317772) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-(4-aminophenyl)sulfanyl-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-(4-aminophenyl)sulfanyl-N-tert-butylpropanamide
PubChem CID19317772
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name2-(4-aminophenyl)sulfanyl-N-tert-butylpropanamide
SMILESCC(Sc1ccc(N)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C13H20N2OS/c1-9(12(16)15-13(2,3)4)17-11-7-5-10(14)6-8-11/h5-9H,14H2,1-4H3,(H,15,16)
InChIKeyBBUTYRBWXRQXJU-UHFFFAOYSA-N
XLogP2.66
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-tert-butyl-2-phenylsulfanylpropanamide
CID 875313
2-(3-aminophenyl)sulfanyl-N-tert-butylpropanamide
CID 79134421
2-(5-amino-2-methylphenyl)sulfanyl-N-tert-butylpropanamide
CID 79141528
2-(4-aminophenyl)sulfanyl-N-ethylpropanamide
CID 43299394
2-(4-aminophenyl)sulfanyl-N-cyclopropylpropanamide
CID 19317735
2-(4-aminophenyl)sulfanyl-N-(2-methoxyethyl)propanamide
CID 43299407
N-tert-butyl-2-(2-hydroxyphenyl)sulfanylpropanamide
CID 62028576
N-(4-aminophenyl)-2-phenylsulfanylpropanamide
CID 43187412
2-(4-aminophenyl)sulfanyl-N-(3-methoxypropyl)propanamide
CID 43299392
N-(4-aminophenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 43100763
2-phenylsulfanyl-N-(2,4,4-trimethylpentan-2-yl)propanamide
CID 133244491
2-amino-2-(4-aminophenyl)-N-tert-butylacetamide;hydrochloride
CID 19028305

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)sulfanyl-N-tert-butylpropanamide?
The IUPAC name of 2-(4-aminophenyl)sulfanyl-N-tert-butylpropanamide (CID 19317772) is 2-(4-aminophenyl)sulfanyl-N-tert-butylpropanamide.
What is the SMILES notation for 2-(4-aminophenyl)sulfanyl-N-tert-butylpropanamide?
The canonical SMILES for 2-(4-aminophenyl)sulfanyl-N-tert-butylpropanamide is CC(Sc1ccc(N)cc1)C(=O)NC(C)(C)C.
What is the InChIKey of 2-(4-aminophenyl)sulfanyl-N-tert-butylpropanamide?
The InChIKey is BBUTYRBWXRQXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-9(12(16)15-13(2,3)4)17-11-7-5-10(14)6-8-11/h5-9H,14H2,1-4H3,(H,15,16).
What are the key properties of 2-(4-aminophenyl)sulfanyl-N-tert-butylpropanamide?
2-(4-aminophenyl)sulfanyl-N-tert-butylpropanamide has a molecular weight of 252.38 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)sulfanyl-N-tert-butylpropanamide is sourced from PubChem (CID 19317772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).